2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate

C40H83N2O6P — CID 165289303

IUPAC2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C40H83N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38-39,43H,3-37,41H2,1-2H3,(H,42,44)(H,45,46)
InChIKeyRPFRZODSIFUHJF-UHFFFAOYSA-N
MW719.09 g/mol
LogP11.45
Rot. Bonds40

About 2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate

2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate (PubChem CID 165289303) has the molecular formula C40H83N2O6P and a molecular weight of 719.09 g/mol. Its IUPAC name is 2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate
PubChem CID165289303
Molecular FormulaC40H83N2O6P
Molecular Weight719.09 g/mol
Exact Mass718.60
IUPAC Name2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C40H83N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38-39,43H,3-37,41H2,1-2H3,(H,42,44)(H,45,46)
InChIKeyRPFRZODSIFUHJF-UHFFFAOYSA-N
XLogP11.45
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.09
LogP ≤ 511.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate
CID 165321339
2-aminoethyl [3-hydroxy-2-(tridecanoylamino)tetracosyl] hydrogen phosphate
CID 165242808
2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate
CID 165195879
2-aminoethyl [3-hydroxy-2-(tridecanoylamino)nonadecyl] hydrogen phosphate
CID 165337298
2-aminoethyl [2-(docosanoylamino)-3-hydroxydodecyl] hydrogen phosphate
CID 165313511
2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate
CID 165219394
2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate
CID 165197526
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxytridecyl] hydrogen phosphate
CID 165291716
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyhexacosyl] hydrogen phosphate
CID 165238787
2-aminoethyl [3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadecyl] hydrogen phosphate
CID 165328082
2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate
CID 165196105
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate
CID 165264026

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate (CID 165289303) is 2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate?
The InChIKey is RPFRZODSIFUHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H83N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38-39,43H,3-37,41H2,1-2H3,(H,42,44)(H,45,46).
What are the key properties of 2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate?
2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate has a molecular weight of 719.09 g/mol, XLogP of 11.45, 40 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate is sourced from PubChem (CID 165289303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).